QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS (QSAR) STUDIES OF BISBENZAMIDINES WITH ANTIFUNGAL ACTIVITY

被引：4
作者：
de Almeida, Vera L. [1 ]
Dias Lopes, Julio Cesar [1 ]
Oliveira, Sheila Rodrigues [1 ]
Donnici, Claudio L. [1 ]
Montanari, Carlos A. [2 ]
机构：
[1] Univ Fed Minas Gerais, Inst Ciencias Exetas, Dept Quim, BR-31270901 Belo Horizonte, MG, Brazil
[2] Univ Sao Paulo, Inst Quim Sao Carlos, Dept Quim & Fis Mol, BR-13560970 Sao Carlos, SP, Brazil
来源：
QUIMICA NOVA | 2010年 / 33卷 / 07期
关键词：
QSAR; bis-benzamidines; antifungal activity; SUBSTITUTED BIS-BENZIMIDAZOLES; MINOR-GROOVE BINDERS; FUNGAL-INFECTIONS; RECOGNITION; BINDING; ASPERGILLUS; RESISTANCE; COMFA; VORICONAZOLE; DERIVATIVES;
D O I：
10.1590/S0100-40422010000700011
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS (QSAR) STUDIES OF BISBENZAMIDINES WITH ANTIFUNGAL ACTIVITY. This paper describes 2D-QSAR and 3D-QSAR studies against Candida albicans and Cryptococcus neofarmans for a set of 20 bisbenzamidines. In the studies of 2D-QSAR with C. albicans it was obtained a correlation between log MIC-1 and lipolo component-Z (r(2) = 0.68; Q(2) = 0.51). In the case of C. neofarmans a correlation between log MIC-1 and lipolo component-Z and of Balaban index (r(2) = 0.85; Q(2) = 0.6) was obtained. 3D-QSAR studies using CoMFA showed that the steric fields contributed more to the predicted activities for Candida albicans (94.9%) and Cryptococcus neofarmans (97.9%).
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页码：1482 / 1489
页数：8
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